GENERAL INFO

Title: 000278162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.268227805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0348 -7.8552 -0.4222 7.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8993 -78.8865 -93.2424 -12.8893 1.9921 0.7390

JOB |

Energies

Energy Value Units
SCF Done: -659.268232491 Eh
Zero-point correction 0.180130 Eh
Thermal correction to Energy 0.192566 Eh
Thermal correction to Enthalpy 0.193510 Eh
Thermal correction to Gibbs Free Energy 0.141184 Eh
Sum of electronic and zero-point Energies -659.088102 Eh
Sum of electronic and thermal Energies -659.075667 Eh
Sum of electronic and thermal Enthalpies -659.074723 Eh
Sum of electronic and thermal Free Energies -659.127049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0239 7.8674 0.0885 7.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7212 -79.3736 -93.3111 12.4140 -2.3456 0.4907

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